MMsINC Database Search


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MMsINC code: MMs02326205

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(CC(C)C)c1ccc(cc1)C=O

InChI:

InChI=1/C11H14O2/c1-9(2)8-13-11-5-3-10(7-12)4-6-11/h3-7,9H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.902 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.17212	SlogP: 2.5339	Reactive groups: 1

Topological Properties
Globularity: 0.0406662	Sterimol/B1: 2.49608	Sterimol/B2: 2.61451	Sterimol/B3: 3.52192
Sterimol/B4: 4.97926	Sterimol/L: 13.485

Surface and Volume Properties
Accessible surface: 405.17	Positive charged surface: 266.032	Negative charged surface: 139.138	Volume: 188.75
Hydrophobic surface: 298.334	Hydrophilic surface: 106.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.